(3aR,5R,7aR)-1-(1-fluorocyclobutanecarbonyl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

C21H25F4N3O5 — CID 155866693

IUPAC(3aR,5R,7aR)-1-(1-fluorocyclobutanecarbonyl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccnc1)[C@H]1CC[C@@H]2[C@@H](CCN2C(=O)C2(F)CCC2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24FN3O3.C2HF3O2/c20-19(7-2-8-19)18(25)23-10-6-15-14(23)4-5-16(26-15)17(24)22-12-13-3-1-9-21-11-13;3-2(4,5)1(6)7/h1,3,9,11,14-16H,2,4-8,10,12H2,(H,22,24);(H,6,7)/t14-,15-,16-;/m1./s1
InChIKeyFEKGQFKLQZPRIZ-UDHFTORSSA-N
MW475.44 g/mol
LogP2.37
Rot. Bonds4

About (3aR,5R,7aR)-1-(1-fluorocyclobutanecarbonyl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid

(3aR,5R,7aR)-1-(1-fluorocyclobutanecarbonyl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155866693) has the molecular formula C21H25F4N3O5 and a molecular weight of 475.44 g/mol. Its IUPAC name is (3aR,5R,7aR)-1-(1-fluorocyclobutanecarbonyl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,5R,7aR)-1-(1-fluorocyclobutanecarbonyl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155866693
Molecular FormulaC21H25F4N3O5
Molecular Weight475.44 g/mol
Exact Mass475.17
IUPAC Name(3aR,5R,7aR)-1-(1-fluorocyclobutanecarbonyl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccnc1)[C@H]1CC[C@@H]2[C@@H](CCN2C(=O)C2(F)CCC2)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24FN3O3.C2HF3O2/c20-19(7-2-8-19)18(25)23-10-6-15-14(23)4-5-16(26-15)17(24)22-12-13-3-1-9-21-11-13;3-2(4,5)1(6)7/h1,3,9,11,14-16H,2,4-8,10,12H2,(H,22,24);(H,6,7)/t14-,15-,16-;/m1./s1
InChIKeyFEKGQFKLQZPRIZ-UDHFTORSSA-N
XLogP2.37
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,7aR)-1-(1-fluorocyclobutanecarbonyl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S,3aS,6aS)-N-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023374
(3aR,5S,7aR)-N-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155852600
(3aR,5S,7aR)-1-prop-2-enyl-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97415392
(3aR,5R,7aR)-1-(1H-pyrazole-5-carbonyl)-N-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155869307
(2S,3aS,6aS)-4-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 97461075
(3aR,5R,7aR)-N-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97380256
(2S,3aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023054
(2R,3aS,7aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
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CID 155837119
(2S,3aS,7aR)-N-(pyridin-3-ylmethyl)-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155849637
(3aR,5S,7aR)-N-(pyridin-2-ylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155839108
5-(4-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155844314

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-1-(1-fluorocyclobutanecarbonyl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,5R,7aR)-1-(1-fluorocyclobutanecarbonyl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155866693) is (3aR,5R,7aR)-1-(1-fluorocyclobutanecarbonyl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,5R,7aR)-1-(1-fluorocyclobutanecarbonyl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,5R,7aR)-1-(1-fluorocyclobutanecarbonyl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1cccnc1)[C@H]1CC[C@@H]2[C@@H](CCN2C(=O)C2(F)CCC2)O1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,5R,7aR)-1-(1-fluorocyclobutanecarbonyl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FEKGQFKLQZPRIZ-UDHFTORSSA-N. The full InChI is InChI=1S/C19H24FN3O3.C2HF3O2/c20-19(7-2-8-19)18(25)23-10-6-15-14(23)4-5-16(26-15)17(24)22-12-13-3-1-9-21-11-13;3-2(4,5)1(6)7/h1,3,9,11,14-16H,2,4-8,10,12H2,(H,22,24);(H,6,7)/t14-,15-,16-;/m1./s1.
What are the key properties of (3aR,5R,7aR)-1-(1-fluorocyclobutanecarbonyl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,5R,7aR)-1-(1-fluorocyclobutanecarbonyl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 475.44 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-1-(1-fluorocyclobutanecarbonyl)-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).